Information card for entry 4087858

Structure parameters

• Formula: C56 H47 Cl5 F6 Ir N2 P3
• Calculated formula: C56 H47 Cl5 F6 Ir N2 P3
• SMILES: [Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3c2cccc3)[n]2c(cccc2)c2cccc[n]12.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Sequential Construction Strategy for Rational Design of Luminescent Iridacycles
• Authors of publication: Xu, Hui; Huang, Zi-Ao; Guo, Xugeng; Yang, Yuhui; Hua, Yuhui; Cao, Zexing; Li, Shunhua; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4229
• a: 11.2574 ± 0.0003 Å
• b: 23.5951 ± 0.0006 Å
• c: 20.7165 ± 0.0006 Å
• α: 90°
• β: 91.047 ± 0.001°
• γ: 90°
• Cell volume: 5501.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No